5PCE
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 35)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-03-10 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9200 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.168, 96.560, 57.548 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.770 - 2.160 |
| R-factor | 0.199 |
| Rwork | 0.197 |
| R-free | 0.24410 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3g0l |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.721 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.1.29) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.770 | 28.770 | 2.230 |
| High resolution limit [Å] | 2.160 | 8.930 | 2.160 |
| Rmerge | 0.143 | 0.041 | 1.594 |
| Rmeas | 0.157 | 0.045 | 1.792 |
| Rpim | 0.063 | 0.017 | 0.791 |
| Total number of observations | 74579 | 1246 | 3614 |
| Number of reflections | 12089 | ||
| <I/σ(I)> | 9.8 | 25.6 | 1.2 |
| Completeness [%] | 96.5 | 97.5 | 77.3 |
| Redundancy | 6.2 | 6 | 4.4 |
| CC(1/2) | 0.993 | 0.999 | 0.556 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |
